Mrv1652304062014292D          

 17 17  0  0  0  0            999 V2000
 2500.7498 2500.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0358 2500.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3156 2500.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6016 2500.9411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2497.8814 2500.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1674 2500.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8814 2499.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6016 2501.7656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4639 2500.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1185 2499.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8325 2499.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1185 2500.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7326 2499.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0652 2499.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3201 2498.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1451 2498.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4000 2499.0150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 17 10  1  6  0  0  0
  1 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0064158

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CCC(=O)N1CCC[C@H]1C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O5/c11-6(9(14)15)3-4-8(13)12-5-1-2-7(12)10(16)17/h6-7H,1-5,11H2,(H,14,15)(H,16,17)/t6-,7-/m0/s1

> <INCHI_KEY>
VBCZKAGVUKCANO-BQBZGAKWSA-N

> <FORMULA>
C10H16N2O5

> <MOLECULAR_WEIGHT>
244.247

> <EXACT_MASS>
244.105921623

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.840227917590557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(4S)-4-amino-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.17

> <JCHEM_LOGP>
-3.5438198413012794

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.834254589775786

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9585787897976825

> <JCHEM_PKA_STRONGEST_BASIC>
9.312083570200985

> <JCHEM_POLAR_SURFACE_AREA>
120.92999999999999

> <JCHEM_REFRACTIVITY>
56.274200000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(4S)-4-amino-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064158

> <GENERIC_NAME>
gamma-Glutamylproline

$$$$